ethyl 4-phosphoroso-4-propylheptanoate

C12H23O3P — CID 174690852

IUPACethyl 4-phosphoroso-4-propylheptanoate
SMILESCCCC(CCC)(CCC(=O)OCC)P=O
InChIInChI=1S/C12H23O3P/c1-4-8-12(16-14,9-5-2)10-7-11(13)15-6-3/h4-10H2,1-3H3
InChIKeyQZLHREPZUMCLGO-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.96
Rot. Bonds9

About ethyl 4-phosphoroso-4-propylheptanoate

ethyl 4-phosphoroso-4-propylheptanoate (PubChem CID 174690852) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 4-phosphoroso-4-propylheptanoate.

Molecular Properties

Compound Nameethyl 4-phosphoroso-4-propylheptanoate
PubChem CID174690852
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Nameethyl 4-phosphoroso-4-propylheptanoate
SMILESCCCC(CCC)(CCC(=O)OCC)P=O
InChIInChI=1S/C12H23O3P/c1-4-8-12(16-14,9-5-2)10-7-11(13)15-6-3/h4-10H2,1-3H3
InChIKeyQZLHREPZUMCLGO-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 4,4-dihydroxypentanoate
CID 123268886
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 5-methyl-5-propyloctanoate
CID 134441351
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 4,4-diethoxypentanoate
CID 523027
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
CID 87359133
CID 88807470
CID 88807470
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phosphoroso-4-propylheptanoate?
The IUPAC name of ethyl 4-phosphoroso-4-propylheptanoate (CID 174690852) is ethyl 4-phosphoroso-4-propylheptanoate.
What is the SMILES notation for ethyl 4-phosphoroso-4-propylheptanoate?
The canonical SMILES for ethyl 4-phosphoroso-4-propylheptanoate is CCCC(CCC)(CCC(=O)OCC)P=O.
What is the InChIKey of ethyl 4-phosphoroso-4-propylheptanoate?
The InChIKey is QZLHREPZUMCLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-4-8-12(16-14,9-5-2)10-7-11(13)15-6-3/h4-10H2,1-3H3.
What are the key properties of ethyl 4-phosphoroso-4-propylheptanoate?
ethyl 4-phosphoroso-4-propylheptanoate has a molecular weight of 246.29 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phosphoroso-4-propylheptanoate is sourced from PubChem (CID 174690852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).